Spektraris NMR
Withanoside II
Common Name: Withanoside II
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H62O16/c1-15-10-22(53-35(49)16(15)2)17(3)19-6-7-20-26-21(8-9-38(19,20)4)39(5)25(42)11-18(12-40(39,50)34-33(26)56-34)52-37-32(48)30(46)28(44)24(55-37)14-51-36-31(47)29(45)27(43)23(13-41)54-36/h17-34,36-37,41-48,50H,6-14H2,1-5H3/t17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,37+,38+,39-,40-/m0/s1
InChIKey: InChIKey=BXRJZGQBQZINGV-LGYZFUPKSA-N
Formula: C40H62O16
Molecular Weight: 798.912241
Exact Mass: 798.403786
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Matsuda, H., Murakami, T., Kishi, A., Yoshikawa, M. Bioorg Med Chem (2001) 9, 1499
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 73.4 |
| 2 (CH2) | 38 |
| 3 (CH) | 72.2 |
| 4 (CH2) | 39.4 |
| 5 (C) | 74.3 |
| 6 (CH) | 57.8 |
| 7 (CH) | 56.2 |
| 8 (CH) | 36.3 |
| 9 (CH) | 35.3 |
| 10 (C) | 40.5 |
| 11 (CH2) | 20.6 |
| 12 (CH2) | 39.9 |
| 13 (C) | 44 |
| 14 (CH) | 51.5 |
| 15 (CH2) | 27.5 |
| 16 (CH2) | 23.6 |
| 17 (CH) | 52 |
| 18 (CH3) | 12.1 |
| 19 (CH3) | 16.3 |
| 20 (CH) | 39.3 |
| 21 (CH3) | 13.4 |
| 22 (CH) | 78.4 |
| 23 (CH2) | 29.7 |
| 24 (C) | 149.8 |
| 25 (C) | 121.9 |
| 26 (C) | 166.9 |
| 27 (CH3) | 12.7 |
| 28 (CH3) | 20.2 |
| 1' (CH) | 103.2 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.3 |
| 4' (CH) | 71.5 |
| 5' (CH) | 77.2 |
| 6' (CH2) | 70 |
| 1'' (CH) | 105.3 |
| 2'' (CH) | 75.1 |
| 3'' (CH) | 78.2 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 78.4 |
| 6'' (CH2) | 62.7 |
